REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wfx_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRLSKTLAGI LRHHPGRYGV RLTREGWARV SEVVEGLRKA GWSWVEEWHI DATA SEQUENCE VGVALHDPKG RYELRNGEIR ARYGHSIPVN VEPLPGEPPP ILYHGTTEEA DATA SEQUENCE LPLIXERGIX RGRRLKVHLT SSLEDAVSTG RRHGNLVAVL LVDVEcLRRR DATA SEQUENCE GLKVERXSKT VYTVDWVPPE cIAEVRRESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.332 176.094 0.396 0.000 1.182 3 V CA 0.000 62.414 62.300 0.191 0.000 1.235 3 V CB 0.000 31.859 31.823 0.060 0.000 1.184 4 R N 0.794 121.506 120.500 0.353 0.000 2.221 4 R HA 0.436 4.777 4.340 0.000 0.000 0.327 4 R C 0.964 177.432 176.300 0.280 0.000 1.033 4 R CA -0.403 55.868 56.100 0.285 0.000 0.887 4 R CB 1.733 32.130 30.300 0.161 0.000 1.057 4 R HN 0.171 nan 8.270 nan 0.000 0.455 5 L N 2.689 124.048 121.223 0.227 0.000 1.989 5 L HA -0.240 4.100 4.340 0.000 0.000 0.211 5 L C 2.220 178.988 176.870 -0.170 0.000 1.071 5 L CA 2.135 56.901 54.840 -0.124 0.000 0.749 5 L CB -0.682 41.340 42.059 -0.062 0.000 0.890 5 L HN 0.709 nan 8.230 nan 0.000 0.431 6 S N -0.804 114.868 115.700 -0.048 0.000 2.353 6 S HA -0.305 4.165 4.470 0.000 0.000 0.222 6 S C 2.221 176.837 174.600 0.025 0.000 1.035 6 S CA 1.869 60.062 58.200 -0.012 0.000 1.025 6 S CB -0.440 62.800 63.200 0.067 0.000 0.902 6 S HN 0.532 nan 8.310 nan 0.000 0.440 7 K N -0.280 120.146 120.400 0.043 0.000 2.074 7 K HA -0.129 4.192 4.320 0.000 0.000 0.209 7 K C 1.985 178.599 176.600 0.024 0.000 1.048 7 K CA 1.966 58.282 56.287 0.048 0.000 0.926 7 K CB -0.548 31.997 32.500 0.076 0.000 0.713 7 K HN 0.414 nan 8.250 nan 0.000 0.444 8 T N 1.514 116.061 114.554 -0.012 0.000 2.821 8 T HA -0.120 4.231 4.350 0.000 0.000 0.267 8 T C 1.649 176.214 174.700 -0.224 0.000 1.046 8 T CA 1.081 63.133 62.100 -0.079 0.000 1.139 8 T CB -0.154 68.627 68.868 -0.145 0.000 0.871 8 T HN 0.160 nan 8.240 nan 0.000 0.454 9 L N 1.630 122.701 121.223 -0.254 0.000 2.017 9 L HA 0.061 4.402 4.340 0.000 0.000 0.208 9 L C 2.640 179.432 176.870 -0.131 0.000 1.073 9 L CA 1.897 56.576 54.840 -0.269 0.000 0.745 9 L CB -0.989 40.894 42.059 -0.294 0.000 0.894 9 L HN 0.226 nan 8.230 nan 0.000 0.432 10 A N -0.703 122.110 122.820 -0.013 0.000 1.978 10 A HA -0.109 4.211 4.320 0.000 0.000 0.220 10 A C 2.294 179.766 177.584 -0.186 0.000 1.170 10 A CA 1.568 53.547 52.037 -0.097 0.000 0.636 10 A CB -1.495 17.424 19.000 -0.135 0.000 0.810 10 A HN 0.556 nan 8.150 nan 0.000 0.448 11 G N -0.148 108.579 108.800 -0.121 0.000 2.403 11 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 11 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 11 G C 1.463 175.956 174.900 -0.678 0.000 1.154 11 G CA 0.992 46.001 45.100 -0.152 0.000 0.784 11 G HN 0.500 nan 8.290 nan 0.000 0.538 12 I N 0.252 120.535 120.570 -0.477 0.000 2.439 12 I HA -0.019 4.151 4.170 0.000 0.000 0.251 12 I C 2.179 178.116 176.117 -0.301 0.000 1.139 12 I CA 0.751 61.795 61.300 -0.426 0.000 1.438 12 I CB -0.034 37.714 38.000 -0.421 0.000 1.085 12 I HN 0.102 nan 8.210 nan 0.000 0.427 13 L N -0.324 120.737 121.223 -0.269 0.000 2.585 13 L HA 0.122 4.462 4.340 0.000 0.000 0.226 13 L C 2.175 178.912 176.870 -0.222 0.000 1.113 13 L CA 0.345 55.070 54.840 -0.192 0.000 0.876 13 L CB -0.159 41.820 42.059 -0.135 0.000 1.072 13 L HN 0.116 nan 8.230 nan 0.000 0.468 14 R N -1.772 118.470 120.500 -0.430 0.000 2.287 14 R HA 0.166 4.506 4.340 0.000 0.000 0.197 14 R C 1.365 177.204 176.300 -0.768 0.000 0.900 14 R CA 0.221 55.919 56.100 -0.670 0.000 1.052 14 R CB 0.482 30.109 30.300 -1.122 0.000 1.117 14 R HN 0.338 nan 8.270 nan 0.000 0.568 15 H N -1.255 117.695 119.070 -0.200 0.000 3.207 15 H HA 0.182 4.738 4.556 0.001 0.000 0.237 15 H C 0.026 175.336 175.328 -0.031 0.000 0.959 15 H CA 0.296 56.283 56.048 -0.101 0.000 1.091 15 H CB 0.905 30.657 29.762 -0.018 0.000 1.447 15 H HN 0.245 nan 8.280 nan 0.000 0.477 16 H N -0.997 118.163 119.070 0.151 0.000 2.490 16 H HA 0.287 4.843 4.556 0.001 0.000 0.230 16 H C -2.876 172.536 175.328 0.140 0.000 1.417 16 H CA -1.758 54.375 56.048 0.141 0.000 1.449 16 H CB 1.362 31.230 29.762 0.176 0.000 1.649 16 H HN -0.025 nan 8.280 nan 0.000 0.519 17 P HA -0.117 nan 4.420 nan 0.000 0.211 17 P C 2.131 179.524 177.300 0.155 0.000 1.179 17 P CA 2.329 65.483 63.100 0.090 0.000 0.910 17 P CB -0.167 31.554 31.700 0.036 0.000 0.785 18 G N -0.280 108.592 108.800 0.120 0.000 2.475 18 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 18 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 18 G C 1.724 176.686 174.900 0.103 0.000 1.125 18 G CA 0.940 46.098 45.100 0.097 0.000 0.755 18 G HN 0.195 nan 8.290 nan 0.000 0.565 19 R N -0.973 119.617 120.500 0.149 0.000 2.139 19 R HA -0.133 4.207 4.340 0.000 0.000 0.243 19 R C 1.098 177.366 176.300 -0.052 0.000 1.145 19 R CA 1.316 57.456 56.100 0.066 0.000 0.976 19 R CB -0.262 30.133 30.300 0.158 0.000 0.866 19 R HN 0.500 nan 8.270 nan 0.000 0.449 20 Y N -1.213 119.127 120.300 0.067 0.000 2.636 20 Y HA 0.304 4.854 4.550 0.000 0.000 0.260 20 Y C 0.966 176.874 175.900 0.013 0.000 1.177 20 Y CA 0.117 58.239 58.100 0.037 0.000 1.209 20 Y CB 1.228 39.704 38.460 0.027 0.000 1.166 20 Y HN 0.243 nan 8.280 nan 0.000 0.531 21 G N 0.842 109.712 108.800 0.118 0.000 2.249 21 G HA2 -0.253 3.708 3.960 0.000 0.000 0.273 21 G HA3 -0.253 3.708 3.960 0.000 0.000 0.273 21 G C -0.379 174.563 174.900 0.070 0.000 1.036 21 G CA 0.401 45.544 45.100 0.072 0.000 0.824 21 G HN 0.154 nan 8.290 nan 0.000 0.504 22 V N 0.276 120.240 119.914 0.083 0.000 2.435 22 V HA 0.608 4.728 4.120 0.000 0.000 0.290 22 V C 0.698 176.816 176.094 0.039 0.000 1.030 22 V CA -0.914 61.415 62.300 0.048 0.000 0.881 22 V CB 1.785 33.626 31.823 0.029 0.000 0.983 22 V HN 0.458 nan 8.190 nan 0.000 0.445 23 R N 4.598 125.117 120.500 0.031 0.000 2.393 23 R HA 0.706 5.046 4.340 0.000 0.000 0.310 23 R C -1.474 174.843 176.300 0.029 0.000 0.968 23 R CA -0.570 55.547 56.100 0.029 0.000 0.867 23 R CB 1.053 31.369 30.300 0.027 0.000 1.124 23 R HN 0.700 nan 8.270 nan 0.000 0.450 24 L N 2.990 124.226 121.223 0.021 0.000 2.334 24 L HA 0.444 4.785 4.340 0.000 0.000 0.273 24 L C 0.854 177.740 176.870 0.027 0.000 1.013 24 L CA -1.002 53.850 54.840 0.020 0.000 0.816 24 L CB 1.963 44.011 42.059 -0.019 0.000 1.278 24 L HN 0.782 nan 8.230 nan 0.000 0.431 25 T N -1.850 112.740 114.554 0.059 0.000 2.770 25 T HA 0.249 4.599 4.350 0.000 0.000 0.281 25 T C 1.089 175.803 174.700 0.023 0.000 0.981 25 T CA -0.418 61.721 62.100 0.064 0.000 0.955 25 T CB 0.976 69.923 68.868 0.133 0.000 1.060 25 T HN 0.570 nan 8.240 nan 0.000 0.531 26 R N -0.116 120.399 120.500 0.025 0.000 2.148 26 R HA -0.004 4.336 4.340 0.000 0.000 0.227 26 R C 2.170 178.458 176.300 -0.020 0.000 1.103 26 R CA 0.914 57.009 56.100 -0.008 0.000 0.983 26 R CB -0.068 30.235 30.300 0.005 0.000 0.874 26 R HN 0.673 nan 8.270 nan 0.000 0.451 27 E N -0.437 119.796 120.200 0.055 0.000 2.511 27 E HA -0.030 4.320 4.350 0.000 0.000 0.196 27 E C 0.935 177.458 176.600 -0.129 0.000 1.066 27 E CA 0.648 57.095 56.400 0.078 0.000 0.871 27 E CB 0.521 30.430 29.700 0.348 0.000 0.863 27 E HN 0.567 nan 8.360 nan 0.000 0.520 28 G N 0.919 109.629 108.800 -0.151 0.000 2.176 28 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 28 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 28 G C -0.043 174.693 174.900 -0.272 0.000 0.979 28 G CA 0.258 45.186 45.100 -0.287 0.000 0.641 28 G HN 0.180 nan 8.290 nan 0.000 0.530 29 W N 0.863 122.145 121.300 -0.031 0.000 2.112 29 W HA 0.573 5.233 4.660 0.001 0.000 0.349 29 W C 0.545 177.050 176.519 -0.024 0.000 1.289 29 W CA 0.724 58.057 57.345 -0.019 0.000 1.256 29 W CB 0.743 30.192 29.460 -0.018 0.000 1.148 29 W HN 0.767 nan 8.180 nan 0.000 0.590 30 A N 1.917 124.892 122.820 0.258 0.000 2.587 30 A HA 0.693 5.013 4.320 0.000 0.000 0.293 30 A C -0.974 176.683 177.584 0.121 0.000 1.087 30 A CA -1.180 50.933 52.037 0.126 0.000 0.692 30 A CB 1.367 20.390 19.000 0.039 0.000 1.291 30 A HN 0.576 nan 8.150 nan 0.000 0.407 31 R N 1.235 121.772 120.500 0.062 0.000 2.308 31 R HA 0.309 4.649 4.340 0.000 0.000 0.305 31 R C 0.873 177.179 176.300 0.010 0.000 1.053 31 R CA -0.345 55.778 56.100 0.037 0.000 0.957 31 R CB 1.233 31.545 30.300 0.019 0.000 1.022 31 R HN 0.525 nan 8.270 nan 0.000 0.461 32 V N 2.093 122.009 119.914 0.003 0.000 2.287 32 V HA -0.310 3.810 4.120 0.000 0.000 0.248 32 V C 2.469 178.539 176.094 -0.040 0.000 1.053 32 V CA 2.478 64.759 62.300 -0.031 0.000 1.027 32 V CB -0.689 31.118 31.823 -0.026 0.000 0.646 32 V HN 0.902 nan 8.190 nan 0.000 0.447 33 S N 0.188 115.877 115.700 -0.019 0.000 2.359 33 S HA -0.340 4.130 4.470 0.000 0.000 0.224 33 S C 1.968 176.556 174.600 -0.021 0.000 1.035 33 S CA 1.994 60.185 58.200 -0.016 0.000 1.018 33 S CB -0.624 62.574 63.200 -0.003 0.000 0.876 33 S HN 0.715 nan 8.310 nan 0.000 0.448 34 E N 0.538 120.730 120.200 -0.013 0.000 2.110 34 E HA -0.100 4.250 4.350 0.000 0.000 0.193 34 E C 1.933 178.519 176.600 -0.023 0.000 0.988 34 E CA 1.210 57.606 56.400 -0.007 0.000 0.804 34 E CB -0.141 29.562 29.700 0.004 0.000 0.745 34 E HN 0.465 nan 8.360 nan 0.000 0.458 35 V N 0.096 119.979 119.914 -0.052 0.000 2.307 35 V HA -0.221 3.899 4.120 0.000 0.000 0.245 35 V C 2.324 178.340 176.094 -0.130 0.000 1.045 35 V CA 1.248 63.487 62.300 -0.101 0.000 1.024 35 V CB -0.133 31.603 31.823 -0.145 0.000 0.651 35 V HN 0.193 nan 8.190 nan 0.000 0.449 36 V N -0.077 119.766 119.914 -0.118 0.000 2.255 36 V HA -0.282 3.838 4.120 0.000 0.000 0.247 36 V C 2.578 178.620 176.094 -0.086 0.000 1.051 36 V CA 2.371 64.593 62.300 -0.130 0.000 1.018 36 V CB -0.612 31.160 31.823 -0.085 0.000 0.641 36 V HN 0.575 nan 8.190 nan 0.000 0.445 37 E N 0.823 120.998 120.200 -0.041 0.000 2.058 37 E HA -0.148 4.203 4.350 0.000 0.000 0.194 37 E C 2.234 178.839 176.600 0.008 0.000 0.997 37 E CA 1.686 58.079 56.400 -0.012 0.000 0.801 37 E CB -1.029 28.672 29.700 0.001 0.000 0.746 37 E HN 0.480 nan 8.360 nan 0.000 0.450 38 G N 0.606 109.418 108.800 0.019 0.000 2.469 38 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 38 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 38 G C 1.653 176.646 174.900 0.155 0.000 1.150 38 G CA 1.022 46.178 45.100 0.092 0.000 0.763 38 G HN 0.320 nan 8.290 nan 0.000 0.561 39 L N -0.532 120.700 121.223 0.016 0.000 2.093 39 L HA 0.006 4.346 4.340 0.000 0.000 0.208 39 L C 3.219 180.153 176.870 0.106 0.000 1.085 39 L CA 0.757 55.565 54.840 -0.054 0.000 0.755 39 L CB -0.251 41.531 42.059 -0.463 0.000 0.904 39 L HN 0.176 nan 8.230 nan 0.000 0.435 40 R N 0.087 120.604 120.500 0.028 0.000 2.073 40 R HA -0.134 4.207 4.340 0.000 0.000 0.234 40 R C 2.150 178.500 176.300 0.084 0.000 1.134 40 R CA 1.109 57.238 56.100 0.048 0.000 0.952 40 R CB -0.184 30.118 30.300 0.003 0.000 0.850 40 R HN 0.273 nan 8.270 nan 0.000 0.433 41 K N 0.210 120.652 120.400 0.071 0.000 2.442 41 K HA -0.056 4.264 4.320 0.000 0.000 0.198 41 K C 1.371 178.010 176.600 0.064 0.000 1.044 41 K CA 1.030 57.349 56.287 0.053 0.000 0.948 41 K CB 0.133 32.652 32.500 0.032 0.000 0.762 41 K HN 0.147 nan 8.250 nan 0.000 0.472 42 A N 0.371 123.281 122.820 0.150 0.000 2.415 42 A HA 0.327 4.647 4.320 0.000 0.000 0.248 42 A C 1.199 178.911 177.584 0.212 0.000 1.299 42 A CA 0.521 52.669 52.037 0.184 0.000 0.899 42 A CB -0.072 19.151 19.000 0.373 0.000 0.997 42 A HN 0.355 nan 8.150 nan 0.000 0.506 43 G N -2.238 106.643 108.800 0.134 0.000 2.176 43 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 43 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 43 G C -0.197 174.702 174.900 -0.003 0.000 0.979 43 G CA 0.061 45.181 45.100 0.032 0.000 0.641 43 G HN 0.470 nan 8.290 nan 0.000 0.530 44 W N 2.155 123.396 121.300 -0.097 0.000 2.085 44 W HA 0.651 5.311 4.660 0.000 0.000 0.392 44 W C 1.365 177.666 176.519 -0.362 0.000 0.862 44 W CA 0.033 57.212 57.345 -0.277 0.000 1.542 44 W CB 0.375 29.583 29.460 -0.421 0.000 1.672 44 W HN 0.087 nan 8.180 nan 0.000 0.309 45 S N 1.434 117.120 115.700 -0.024 0.000 2.368 45 S HA -0.192 4.278 4.470 0.000 0.000 0.225 45 S C 1.701 176.307 174.600 0.010 0.000 1.030 45 S CA 1.594 59.808 58.200 0.022 0.000 0.999 45 S CB -0.422 62.843 63.200 0.109 0.000 0.844 45 S HN 0.757 nan 8.310 nan 0.000 0.459 46 W N 2.068 123.412 121.300 0.073 0.000 2.595 46 W HA 0.230 4.890 4.660 0.000 0.000 0.257 46 W C -0.194 176.332 176.519 0.011 0.000 1.267 46 W CA -0.134 57.249 57.345 0.063 0.000 1.300 46 W CB -1.327 28.156 29.460 0.039 0.000 1.120 46 W HN -0.105 nan 8.180 nan 0.000 0.618 47 V N 3.687 123.087 119.914 -0.857 0.000 2.557 47 V HA -0.090 4.030 4.120 0.000 0.000 0.301 47 V C 0.198 176.171 176.094 -0.201 0.000 1.026 47 V CA 0.882 62.692 62.300 -0.816 0.000 1.137 47 V CB -0.247 31.089 31.823 -0.812 0.000 0.917 47 V HN 0.071 nan 8.190 nan 0.000 0.484 48 E N 3.049 123.303 120.200 0.090 0.000 2.343 48 E HA 0.336 4.687 4.350 0.000 0.000 0.270 48 E C 0.351 176.987 176.600 0.061 0.000 0.895 48 E CA -0.827 55.679 56.400 0.177 0.000 0.767 48 E CB 1.894 31.832 29.700 0.396 0.000 1.248 48 E HN 0.621 nan 8.360 nan 0.000 0.440 49 E N 1.403 121.647 120.200 0.074 0.000 2.187 49 E HA -0.209 4.141 4.350 0.000 0.000 0.199 49 E C 1.619 178.247 176.600 0.046 0.000 1.004 49 E CA 1.714 58.135 56.400 0.034 0.000 0.813 49 E CB -0.085 29.652 29.700 0.062 0.000 0.736 49 E HN 0.704 nan 8.360 nan 0.000 0.468 50 W N 1.086 122.349 121.300 -0.061 0.000 2.436 50 W HA -0.088 4.573 4.660 0.001 0.000 0.284 50 W C 1.228 177.670 176.519 -0.128 0.000 1.225 50 W CA 0.902 58.175 57.345 -0.120 0.000 1.271 50 W CB -0.993 28.370 29.460 -0.161 0.000 1.114 50 W HN 0.126 nan 8.180 nan 0.000 0.559 51 H N 1.261 119.838 119.070 -0.822 0.000 2.321 51 H HA -0.164 4.392 4.556 0.001 0.000 0.300 51 H C 2.409 177.508 175.328 -0.381 0.000 1.087 51 H CA 2.779 58.381 56.048 -0.743 0.000 1.319 51 H CB -0.384 28.983 29.762 -0.660 0.000 1.379 51 H HN -0.083 nan 8.280 nan 0.000 0.501 52 I N 0.301 120.751 120.570 -0.200 0.000 2.248 52 I HA -0.224 3.946 4.170 0.000 0.000 0.248 52 I C 2.249 178.237 176.117 -0.216 0.000 1.107 52 I CA 1.037 62.195 61.300 -0.236 0.000 1.373 52 I CB -1.013 36.860 38.000 -0.211 0.000 1.055 52 I HN 0.165 nan 8.210 nan 0.000 0.418 53 V N 1.108 120.941 119.914 -0.134 0.000 2.379 53 V HA -0.103 4.017 4.120 0.000 0.000 0.245 53 V C 2.678 178.671 176.094 -0.167 0.000 1.044 53 V CA 1.797 64.032 62.300 -0.107 0.000 1.036 53 V CB -1.188 30.619 31.823 -0.027 0.000 0.664 53 V HN 0.484 nan 8.190 nan 0.000 0.453 54 G N 0.101 108.805 108.800 -0.160 0.000 2.446 54 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 54 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 54 G C 1.686 176.430 174.900 -0.259 0.000 1.168 54 G CA 1.300 46.240 45.100 -0.266 0.000 0.771 54 G HN 0.364 nan 8.290 nan 0.000 0.551 55 V N 1.589 121.393 119.914 -0.185 0.000 2.324 55 V HA -0.193 3.927 4.120 0.000 0.000 0.250 55 V C 3.289 179.274 176.094 -0.182 0.000 1.060 55 V CA 2.218 64.416 62.300 -0.171 0.000 1.042 55 V CB -0.930 30.719 31.823 -0.290 0.000 0.650 55 V HN 0.501 nan 8.190 nan 0.000 0.450 56 A N -0.599 122.063 122.820 -0.263 0.000 1.897 56 A HA -0.013 4.307 4.320 0.000 0.000 0.215 56 A C 2.164 179.741 177.584 -0.012 0.000 1.181 56 A CA 1.321 53.270 52.037 -0.146 0.000 0.620 56 A CB -0.390 18.507 19.000 -0.171 0.000 0.821 56 A HN 0.491 nan 8.150 nan 0.000 0.443 57 L N -1.253 119.906 121.223 -0.107 0.000 2.313 57 L HA -0.051 4.290 4.340 0.000 0.000 0.214 57 L C 1.783 178.693 176.870 0.067 0.000 1.119 57 L CA 0.704 55.504 54.840 -0.066 0.000 0.809 57 L CB -0.403 41.559 42.059 -0.161 0.000 0.933 57 L HN 0.433 nan 8.230 nan 0.000 0.449 58 H N -1.638 117.466 119.070 0.057 0.000 2.586 58 H HA 0.130 4.686 4.556 0.000 0.000 0.273 58 H C 0.321 175.691 175.328 0.070 0.000 0.997 58 H CA -0.548 55.536 56.048 0.060 0.000 1.177 58 H CB -0.142 29.654 29.762 0.057 0.000 1.471 58 H HN 0.196 nan 8.280 nan 0.000 0.538 59 D N 2.211 122.729 120.400 0.196 0.000 2.533 59 D HA -0.052 4.588 4.640 0.000 0.000 0.236 59 D C -1.476 174.902 176.300 0.131 0.000 1.137 59 D CA -0.997 53.107 54.000 0.174 0.000 0.867 59 D CB 1.996 42.934 40.800 0.229 0.000 1.170 59 D HN 0.106 nan 8.370 nan 0.000 0.474 60 P HA 0.016 nan 4.420 nan 0.000 0.217 60 P C 0.960 178.302 177.300 0.070 0.000 1.154 60 P CA 0.746 63.892 63.100 0.078 0.000 0.841 60 P CB 0.315 32.051 31.700 0.060 0.000 0.790 61 K N -0.928 119.514 120.400 0.069 0.000 2.504 61 K HA 0.106 4.426 4.320 0.000 0.000 0.195 61 K C 0.903 177.556 176.600 0.088 0.000 1.036 61 K CA 0.721 57.055 56.287 0.078 0.000 0.984 61 K CB -0.626 31.936 32.500 0.104 0.000 0.788 61 K HN 0.165 nan 8.250 nan 0.000 0.488 62 G N 1.981 110.823 108.800 0.070 0.000 2.225 62 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 62 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 62 G C 0.500 175.403 174.900 0.004 0.000 1.060 62 G CA 0.344 45.481 45.100 0.062 0.000 0.833 62 G HN 0.348 nan 8.290 nan 0.000 0.498 63 R N -1.578 118.847 120.500 -0.124 0.000 2.120 63 R HA 0.010 4.351 4.340 0.000 0.000 0.234 63 R C 0.591 176.460 176.300 -0.718 0.000 1.123 63 R CA 1.407 57.178 56.100 -0.548 0.000 0.975 63 R CB -0.027 29.765 30.300 -0.847 0.000 0.866 63 R HN 0.608 nan 8.270 nan 0.000 0.446 64 Y N -0.720 119.489 120.300 -0.152 0.000 2.630 64 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 64 Y C -0.062 175.781 175.900 -0.094 0.000 1.051 64 Y CA -1.266 56.737 58.100 -0.162 0.000 1.121 64 Y CB 1.310 39.681 38.460 -0.149 0.000 1.299 64 Y HN -0.205 nan 8.280 nan 0.000 0.498 65 E N 0.738 120.988 120.200 0.083 0.000 2.343 65 E HA 0.622 4.972 4.350 0.000 0.000 0.270 65 E C -2.069 174.670 176.600 0.232 0.000 0.895 65 E CA -0.731 55.737 56.400 0.114 0.000 0.767 65 E CB 2.050 31.791 29.700 0.068 0.000 1.248 65 E HN 0.457 nan 8.360 nan 0.000 0.440 66 L N 2.369 123.773 121.223 0.302 0.000 2.333 66 L HA 0.666 5.006 4.340 0.000 0.000 0.263 66 L C -0.770 176.239 176.870 0.231 0.000 1.014 66 L CA -0.553 54.466 54.840 0.298 0.000 0.820 66 L CB 1.787 43.922 42.059 0.127 0.000 1.352 66 L HN 0.674 nan 8.230 nan 0.000 0.421 67 R N 0.019 120.563 120.500 0.073 0.000 2.725 67 R HA 0.284 4.625 4.340 0.000 0.000 0.254 67 R C -0.905 175.317 176.300 -0.130 0.000 1.076 67 R CA -0.897 55.131 56.100 -0.119 0.000 0.940 67 R CB 0.293 30.349 30.300 -0.405 0.000 1.260 67 R HN 0.425 nan 8.270 nan 0.000 0.466 68 N N 1.650 120.285 118.700 -0.108 0.000 2.974 68 N HA -0.191 4.550 4.740 0.000 0.000 0.298 68 N C 0.918 176.388 175.510 -0.067 0.000 1.048 68 N CA 2.358 55.358 53.050 -0.084 0.000 0.849 68 N CB -0.624 37.801 38.487 -0.103 0.000 0.952 68 N HN 1.143 nan 8.380 nan 0.000 0.615 69 G N 0.535 109.316 108.800 -0.031 0.000 2.221 69 G HA2 -0.280 3.681 3.960 0.000 0.000 0.265 69 G HA3 -0.280 3.681 3.960 0.000 0.000 0.265 69 G C -0.297 174.607 174.900 0.008 0.000 1.041 69 G CA 0.679 45.772 45.100 -0.011 0.000 0.807 69 G HN 0.671 nan 8.290 nan 0.000 0.502 70 E N -1.432 118.792 120.200 0.040 0.000 2.429 70 E HA 0.803 5.154 4.350 0.000 0.000 0.276 70 E C -0.579 176.207 176.600 0.311 0.000 0.953 70 E CA -0.979 55.511 56.400 0.150 0.000 0.787 70 E CB 2.764 32.533 29.700 0.115 0.000 1.307 70 E HN 0.322 nan 8.360 nan 0.000 0.458 71 I N 0.696 121.487 120.570 0.368 0.000 2.918 71 I HA 0.495 4.666 4.170 0.000 0.000 0.301 71 I C -1.929 174.196 176.117 0.013 0.000 1.312 71 I CA -0.515 60.921 61.300 0.226 0.000 1.007 71 I CB 1.863 39.882 38.000 0.031 0.000 1.281 71 I HN 0.689 nan 8.210 nan 0.000 0.440 72 R N 5.207 125.558 120.500 -0.248 0.000 2.716 72 R HA 0.843 5.184 4.340 0.000 0.000 0.271 72 R C -1.736 174.416 176.300 -0.246 0.000 1.028 72 R CA -0.843 55.037 56.100 -0.366 0.000 0.883 72 R CB 1.410 31.188 30.300 -0.870 0.000 1.250 72 R HN 0.582 nan 8.270 nan 0.000 0.465 73 A N 1.185 123.874 122.820 -0.218 0.000 2.322 73 A HA 0.396 4.717 4.320 0.000 0.000 0.269 73 A C 0.357 177.732 177.584 -0.349 0.000 1.094 73 A CA -0.721 51.059 52.037 -0.428 0.000 0.807 73 A CB 0.593 19.169 19.000 -0.705 0.000 1.047 73 A HN 0.739 nan 8.150 nan 0.000 0.487 74 R N -0.529 119.714 120.500 -0.428 0.000 2.254 74 R HA 0.131 4.471 4.340 0.000 0.000 0.195 74 R C -0.401 175.891 176.300 -0.013 0.000 0.957 74 R CA 0.981 56.983 56.100 -0.163 0.000 1.024 74 R CB -0.440 29.826 30.300 -0.057 0.000 0.952 74 R HN 0.850 nan 8.270 nan 0.000 0.484 75 Y N -4.891 115.270 120.300 -0.231 0.000 2.914 75 Y HA 0.488 5.038 4.550 0.000 0.000 0.327 75 Y C 0.755 176.431 175.900 -0.373 0.000 1.440 75 Y CA -1.063 56.975 58.100 -0.102 0.000 1.086 75 Y CB 0.168 38.691 38.460 0.105 0.000 1.544 75 Y HN 0.003 nan 8.280 nan 0.000 0.442 76 G N 0.096 109.007 108.800 0.186 0.000 2.155 76 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 76 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 76 G C -0.224 174.530 174.900 -0.244 0.000 0.983 76 G CA 0.349 45.314 45.100 -0.225 0.000 0.676 76 G HN 0.994 nan 8.290 nan 0.000 0.528 77 H N 0.459 119.491 119.070 -0.063 0.000 2.790 77 H HA 0.379 4.935 4.556 0.000 0.000 0.358 77 H C 1.484 176.809 175.328 -0.004 0.000 1.103 77 H CA 0.976 56.938 56.048 -0.143 0.000 1.426 77 H CB 1.387 31.088 29.762 -0.102 0.000 1.424 77 H HN 0.429 nan 8.280 nan 0.000 0.599 78 S N 1.865 117.647 115.700 0.135 0.000 2.666 78 S HA 0.256 4.726 4.470 0.000 0.000 0.239 78 S C 0.416 175.099 174.600 0.138 0.000 1.031 78 S CA -0.367 57.959 58.200 0.211 0.000 1.015 78 S CB 0.304 63.745 63.200 0.401 0.000 0.981 78 S HN 0.370 nan 8.310 nan 0.000 0.547 79 I N 2.578 123.202 120.570 0.090 0.000 2.441 79 I HA 0.439 4.610 4.170 0.000 0.000 0.295 79 I C -2.752 173.355 176.117 -0.017 0.000 0.994 79 I CA -2.842 58.477 61.300 0.032 0.000 1.144 79 I CB 2.000 39.998 38.000 -0.003 0.000 1.314 79 I HN -0.087 nan 8.210 nan 0.000 0.445 80 P HA 0.117 nan 4.420 nan 0.000 0.262 80 P C -0.831 176.409 177.300 -0.099 0.000 1.199 80 P CA 0.261 63.338 63.100 -0.038 0.000 0.763 80 P CB 0.638 32.328 31.700 -0.017 0.000 0.790 81 V N 3.483 123.311 119.914 -0.144 0.000 3.225 81 V HA 0.400 4.520 4.120 0.000 0.000 0.293 81 V C -1.237 174.755 176.094 -0.169 0.000 1.405 81 V CA -0.677 61.492 62.300 -0.219 0.000 1.038 81 V CB 2.912 34.445 31.823 -0.484 0.000 1.123 81 V HN 0.421 nan 8.190 nan 0.000 0.447 82 N N 2.052 120.674 118.700 -0.130 0.000 2.479 82 N HA 0.683 5.423 4.740 0.000 0.000 0.261 82 N C -1.536 173.939 175.510 -0.059 0.000 0.979 82 N CA -0.228 52.781 53.050 -0.068 0.000 0.930 82 N CB 1.731 40.203 38.487 -0.024 0.000 1.172 82 N HN 0.394 nan 8.380 nan 0.000 0.499 83 V N 2.508 122.398 119.914 -0.041 0.000 2.487 83 V HA 0.406 4.526 4.120 0.000 0.000 0.298 83 V C -0.162 175.944 176.094 0.020 0.000 1.028 83 V CA -0.961 61.330 62.300 -0.015 0.000 0.860 83 V CB 1.447 33.263 31.823 -0.011 0.000 0.991 83 V HN 0.577 nan 8.190 nan 0.000 0.427 84 E N 4.663 124.887 120.200 0.039 0.000 2.383 84 E HA 0.341 4.691 4.350 0.000 0.000 0.264 84 E C -2.275 174.344 176.600 0.031 0.000 1.050 84 E CA -1.902 54.521 56.400 0.039 0.000 0.896 84 E CB 0.499 30.230 29.700 0.052 0.000 0.982 84 E HN 0.451 nan 8.360 nan 0.000 0.424 85 P HA 0.228 nan 4.420 nan 0.000 0.276 85 P C -0.359 176.945 177.300 0.006 0.000 1.261 85 P CA -0.370 62.733 63.100 0.006 0.000 0.800 85 P CB 0.576 32.281 31.700 0.009 0.000 1.066 86 L N 1.015 122.228 121.223 -0.017 0.000 2.352 86 L HA 0.484 4.825 4.340 0.000 0.000 0.269 86 L C -2.092 174.780 176.870 0.003 0.000 1.034 86 L CA -2.196 52.639 54.840 -0.009 0.000 0.806 86 L CB 0.602 42.640 42.059 -0.035 0.000 1.244 86 L HN 0.200 nan 8.230 nan 0.000 0.447 87 P HA 0.300 nan 4.420 nan 0.000 0.268 87 P C -0.447 176.877 177.300 0.040 0.000 1.205 87 P CA 0.103 63.220 63.100 0.028 0.000 0.771 87 P CB 0.760 32.476 31.700 0.027 0.000 0.858 88 G N 0.968 109.801 108.800 0.055 0.000 3.162 88 G HA2 -0.008 3.952 3.960 0.000 0.000 0.599 88 G HA3 -0.008 3.952 3.960 0.000 0.000 0.599 88 G C -0.767 174.201 174.900 0.114 0.000 1.335 88 G CA -0.881 44.267 45.100 0.080 0.000 1.091 88 G HN 0.628 nan 8.290 nan 0.000 0.570 89 E N 2.720 122.966 120.200 0.076 0.000 2.418 89 E HA 0.452 4.802 4.350 0.000 0.000 0.261 89 E C -1.596 175.040 176.600 0.060 0.000 1.070 89 E CA -1.002 55.432 56.400 0.058 0.000 0.931 89 E CB 0.752 30.463 29.700 0.019 0.000 0.954 89 E HN 0.277 nan 8.360 nan 0.000 0.439 90 P HA 0.264 nan 4.420 nan 0.000 0.276 90 P C -2.563 174.612 177.300 -0.209 0.000 1.252 90 P CA -1.170 61.788 63.100 -0.236 0.000 0.802 90 P CB 0.187 31.654 31.700 -0.388 0.000 1.035 91 P HA 0.199 nan 4.420 nan 0.000 0.274 91 P C -1.943 175.241 177.300 -0.192 0.000 1.246 91 P CA -1.275 61.720 63.100 -0.176 0.000 0.795 91 P CB -0.547 31.056 31.700 -0.162 0.000 1.006 92 P HA -0.042 nan 4.420 nan 0.000 0.218 92 P C 0.095 177.287 177.300 -0.181 0.000 1.149 92 P CA 1.577 64.593 63.100 -0.139 0.000 0.817 92 P CB 0.159 31.797 31.700 -0.103 0.000 0.785 93 I N -0.595 119.841 120.570 -0.223 0.000 2.545 93 I HA 0.321 4.492 4.170 0.000 0.000 0.292 93 I C -0.303 175.564 176.117 -0.417 0.000 1.040 93 I CA -0.916 60.198 61.300 -0.310 0.000 1.068 93 I CB 1.859 39.653 38.000 -0.342 0.000 1.251 93 I HN -0.169 nan 8.210 nan 0.000 0.424 94 L N 5.708 126.676 121.223 -0.424 0.000 2.388 94 L HA 0.490 4.830 4.340 0.000 0.000 0.264 94 L C -1.128 175.540 176.870 -0.336 0.000 0.998 94 L CA -0.775 53.848 54.840 -0.361 0.000 0.817 94 L CB 2.488 44.405 42.059 -0.236 0.000 1.338 94 L HN 0.355 nan 8.230 nan 0.000 0.414 95 Y N -0.158 120.145 120.300 0.005 0.000 2.488 95 Y HA 0.583 5.134 4.550 0.000 0.000 0.325 95 Y C -0.221 175.744 175.900 0.109 0.000 1.204 95 Y CA -0.747 57.378 58.100 0.041 0.000 1.229 95 Y CB 1.120 39.593 38.460 0.022 0.000 1.274 95 Y HN 0.464 nan 8.280 nan 0.000 0.493 96 H N -0.598 118.581 119.070 0.182 0.000 3.083 96 H HA 0.540 5.096 4.556 0.000 0.000 0.339 96 H C -0.571 174.825 175.328 0.113 0.000 1.020 96 H CA -0.595 55.525 56.048 0.120 0.000 1.360 96 H CB 0.988 30.797 29.762 0.078 0.000 1.811 96 H HN 0.925 nan 8.280 nan 0.000 0.493 97 G N 2.222 110.829 108.800 -0.321 0.000 2.477 97 G HA2 0.530 4.491 3.960 0.000 0.000 0.304 97 G HA3 0.530 4.491 3.960 0.000 0.000 0.304 97 G C -0.653 174.127 174.900 -0.201 0.000 1.175 97 G CA 0.255 45.252 45.100 -0.171 0.000 0.907 97 G HN 0.752 nan 8.290 nan 0.000 0.509 98 T N -2.040 112.506 114.554 -0.013 0.000 2.674 98 T HA 0.514 4.864 4.350 0.000 0.000 0.298 98 T C -0.507 174.153 174.700 -0.065 0.000 1.775 98 T CA 0.247 62.410 62.100 0.105 0.000 0.960 98 T CB 0.623 69.636 68.868 0.242 0.000 1.976 98 T HN 1.151 nan 8.240 nan 0.000 0.459 99 T N -0.110 114.417 114.554 -0.045 0.000 2.902 99 T HA 0.543 4.893 4.350 0.000 0.000 0.283 99 T C 0.993 175.689 174.700 -0.008 0.000 1.009 99 T CA -0.371 61.674 62.100 -0.091 0.000 1.051 99 T CB 1.427 70.237 68.868 -0.097 0.000 0.999 99 T HN 0.635 nan 8.240 nan 0.000 0.474 100 E N 0.865 121.055 120.200 -0.017 0.000 2.160 100 E HA -0.181 4.169 4.350 0.000 0.000 0.195 100 E C 1.690 178.300 176.600 0.016 0.000 0.991 100 E CA 1.413 57.816 56.400 0.004 0.000 0.810 100 E CB -0.014 29.684 29.700 -0.003 0.000 0.742 100 E HN 0.774 nan 8.360 nan 0.000 0.466 101 E N 0.441 120.648 120.200 0.012 0.000 2.265 101 E HA -0.152 4.198 4.350 0.000 0.000 0.196 101 E C 1.657 178.282 176.600 0.040 0.000 0.996 101 E CA 1.072 57.485 56.400 0.022 0.000 0.832 101 E CB -0.115 29.596 29.700 0.018 0.000 0.756 101 E HN 0.273 nan 8.360 nan 0.000 0.491 102 A N 0.218 123.071 122.820 0.056 0.000 2.123 102 A HA 0.048 4.368 4.320 0.000 0.000 0.214 102 A C 1.953 179.579 177.584 0.071 0.000 1.152 102 A CA 0.244 52.328 52.037 0.079 0.000 0.728 102 A CB -0.309 18.765 19.000 0.123 0.000 0.814 102 A HN 0.169 nan 8.150 nan 0.000 0.464 103 L N -0.282 120.976 121.223 0.058 0.000 2.012 103 L HA -0.149 4.191 4.340 0.000 0.000 0.210 103 L C -0.319 176.577 176.870 0.043 0.000 1.073 103 L CA 1.565 56.435 54.840 0.050 0.000 0.748 103 L CB -1.726 40.356 42.059 0.039 0.000 0.891 103 L HN 0.226 nan 8.230 nan 0.000 0.431 104 P HA -0.233 nan 4.420 nan 0.000 0.214 104 P C 1.792 179.115 177.300 0.037 0.000 1.163 104 P CA 1.346 64.466 63.100 0.032 0.000 0.889 104 P CB 0.039 31.757 31.700 0.029 0.000 0.790 105 L N -1.245 120.004 121.223 0.044 0.000 1.994 105 L HA -0.059 4.281 4.340 0.000 0.000 0.208 105 L C 1.440 178.345 176.870 0.058 0.000 1.071 105 L CA 1.338 56.207 54.840 0.049 0.000 0.745 105 L CB -0.959 41.133 42.059 0.054 0.000 0.892 105 L HN -0.165 nan 8.230 nan 0.000 0.431 109 R N 1.337 121.897 120.500 0.099 0.000 2.140 109 R HA 0.359 4.700 4.340 0.000 0.000 0.213 109 R C 1.182 177.636 176.300 0.256 0.000 1.059 109 R CA 1.051 57.245 56.100 0.157 0.000 1.000 109 R CB 0.412 30.782 30.300 0.117 0.000 0.910 109 R HN 0.249 nan 8.270 nan 0.000 0.455 110 G N 0.524 109.415 108.800 0.151 0.000 2.500 110 G HA2 -0.182 3.779 3.960 0.000 0.000 0.209 110 G HA3 -0.182 3.779 3.960 0.000 0.000 0.209 110 G C -0.331 174.627 174.900 0.098 0.000 1.283 110 G CA -0.746 44.408 45.100 0.092 0.000 0.960 110 G HN 0.033 nan 8.290 nan 0.000 0.528 114 G N 1.388 110.230 108.800 0.071 0.000 2.542 114 G HA2 -0.399 3.561 3.960 0.000 0.000 0.235 114 G HA3 -0.399 3.561 3.960 0.000 0.000 0.235 114 G C 0.194 175.127 174.900 0.055 0.000 1.286 114 G CA 0.550 45.683 45.100 0.056 0.000 0.904 114 G HN 0.518 nan 8.290 nan 0.000 0.577 115 R N 0.348 120.875 120.500 0.045 0.000 2.161 115 R HA 0.217 4.558 4.340 0.000 0.000 0.213 115 R C 1.448 177.807 176.300 0.098 0.000 1.055 115 R CA 0.799 56.931 56.100 0.053 0.000 0.996 115 R CB -0.023 30.288 30.300 0.018 0.000 0.901 115 R HN 0.550 nan 8.270 nan 0.000 0.456 116 R N 1.186 121.759 120.500 0.121 0.000 2.694 116 R HA 0.068 4.408 4.340 0.000 0.000 0.268 116 R C 1.330 177.732 176.300 0.169 0.000 1.061 116 R CA -0.188 56.020 56.100 0.179 0.000 1.133 116 R CB 0.596 31.021 30.300 0.209 0.000 1.020 116 R HN 0.165 nan 8.270 nan 0.000 0.475 117 L N 1.363 122.693 121.223 0.179 0.000 1.989 117 L HA -0.164 4.176 4.340 0.000 0.000 0.211 117 L C 0.816 177.757 176.870 0.118 0.000 1.071 117 L CA 1.748 56.666 54.840 0.130 0.000 0.749 117 L CB -0.380 41.750 42.059 0.117 0.000 0.890 117 L HN 0.502 nan 8.230 nan 0.000 0.431 118 K N -0.920 119.563 120.400 0.138 0.000 2.258 118 K HA 0.479 4.799 4.320 0.000 0.000 0.236 118 K C -0.893 175.757 176.600 0.083 0.000 1.008 118 K CA -0.853 55.468 56.287 0.058 0.000 0.869 118 K CB 2.590 35.061 32.500 -0.049 0.000 1.171 118 K HN -0.277 nan 8.250 nan 0.000 0.447 119 V N 2.447 122.378 119.914 0.028 0.000 2.461 119 V HA 0.108 4.229 4.120 0.000 0.000 0.275 119 V C -0.629 175.448 176.094 -0.028 0.000 1.047 119 V CA -0.360 61.981 62.300 0.069 0.000 0.955 119 V CB 0.444 32.274 31.823 0.011 0.000 0.988 119 V HN 0.580 nan 8.190 nan 0.000 0.471 120 H N 4.773 123.902 119.070 0.098 0.000 2.473 120 H HA 0.701 5.257 4.556 0.000 0.000 0.327 120 H C -0.420 175.004 175.328 0.159 0.000 1.105 120 H CA -0.388 55.707 56.048 0.078 0.000 1.280 120 H CB 1.067 30.841 29.762 0.021 0.000 1.450 120 H HN 0.461 nan 8.280 nan 0.000 0.492 121 L N 1.826 123.156 121.223 0.178 0.000 2.408 121 L HA 0.448 4.788 4.340 0.000 0.000 0.268 121 L C 0.060 177.040 176.870 0.183 0.000 0.986 121 L CA -0.652 54.295 54.840 0.178 0.000 0.820 121 L CB 2.412 44.514 42.059 0.072 0.000 1.303 121 L HN 0.538 nan 8.230 nan 0.000 0.411 122 T N -0.784 113.886 114.554 0.192 0.000 2.885 122 T HA 0.269 4.619 4.350 0.000 0.000 0.285 122 T C 0.842 175.709 174.700 0.279 0.000 1.019 122 T CA -0.150 62.072 62.100 0.203 0.000 1.010 122 T CB 1.553 70.498 68.868 0.129 0.000 1.022 122 T HN 0.738 nan 8.240 nan 0.000 0.466 123 S N 2.075 117.935 115.700 0.267 0.000 2.528 123 S HA 0.134 4.604 4.470 0.000 0.000 0.219 123 S C 0.987 175.765 174.600 0.296 0.000 0.985 123 S CA -0.052 58.312 58.200 0.274 0.000 0.914 123 S CB 0.049 63.377 63.200 0.214 0.000 0.776 123 S HN 0.545 nan 8.310 nan 0.000 0.526 124 S N 1.241 117.035 115.700 0.157 0.000 2.410 124 S HA 0.421 4.891 4.470 0.000 0.000 0.304 124 S C 0.728 175.207 174.600 -0.203 0.000 1.095 124 S CA -0.859 57.342 58.200 0.000 0.000 1.089 124 S CB 0.574 63.778 63.200 0.007 0.000 0.968 124 S HN 0.505 nan 8.310 nan 0.000 0.480 125 L N 4.208 125.131 121.223 -0.500 0.000 2.012 125 L HA -0.102 4.238 4.340 0.000 0.000 0.210 125 L C 2.543 179.216 176.870 -0.329 0.000 1.073 125 L CA 2.093 56.484 54.840 -0.749 0.000 0.748 125 L CB -0.393 41.248 42.059 -0.698 0.000 0.891 125 L HN 0.904 nan 8.230 nan 0.000 0.431 126 E N -0.185 119.895 120.200 -0.200 0.000 2.085 126 E HA -0.281 4.069 4.350 0.000 0.000 0.194 126 E C 1.597 178.147 176.600 -0.083 0.000 0.994 126 E CA 1.815 58.147 56.400 -0.113 0.000 0.801 126 E CB 0.067 29.723 29.700 -0.072 0.000 0.743 126 E HN 0.530 nan 8.360 nan 0.000 0.453 127 D N 0.404 120.761 120.400 -0.071 0.000 2.097 127 D HA -0.150 4.490 4.640 0.000 0.000 0.195 127 D C 1.882 178.158 176.300 -0.041 0.000 0.989 127 D CA 1.499 55.478 54.000 -0.035 0.000 0.827 127 D CB -0.562 40.231 40.800 -0.010 0.000 0.966 127 D HN 0.320 nan 8.370 nan 0.000 0.456 128 A N 0.665 123.449 122.820 -0.060 0.000 1.948 128 A HA -0.180 4.140 4.320 0.000 0.000 0.220 128 A C 2.474 180.023 177.584 -0.059 0.000 1.177 128 A CA 1.589 53.596 52.037 -0.050 0.000 0.636 128 A CB -0.744 18.239 19.000 -0.029 0.000 0.815 128 A HN 0.173 nan 8.150 nan 0.000 0.449 129 V N -0.514 119.358 119.914 -0.070 0.000 2.270 129 V HA -0.193 3.928 4.120 0.000 0.000 0.245 129 V C 2.690 178.759 176.094 -0.041 0.000 1.043 129 V CA 2.256 64.521 62.300 -0.057 0.000 1.014 129 V CB -1.058 30.727 31.823 -0.063 0.000 0.645 129 V HN 0.531 nan 8.190 nan 0.000 0.447 130 S N -0.166 115.515 115.700 -0.032 0.000 2.399 130 S HA -0.196 4.274 4.470 0.000 0.000 0.231 130 S C 2.058 176.656 174.600 -0.002 0.000 1.022 130 S CA 1.882 60.073 58.200 -0.015 0.000 0.983 130 S CB -0.410 62.785 63.200 -0.008 0.000 0.803 130 S HN 0.685 nan 8.310 nan 0.000 0.480 131 T N 1.503 116.054 114.554 -0.005 0.000 2.701 131 T HA -0.026 4.325 4.350 0.000 0.000 0.263 131 T C 2.127 176.862 174.700 0.058 0.000 1.040 131 T CA 1.339 63.449 62.100 0.017 0.000 1.147 131 T CB -0.848 68.010 68.868 -0.017 0.000 0.865 131 T HN 0.538 nan 8.240 nan 0.000 0.426 132 G N 1.441 110.241 108.800 0.001 0.000 2.440 132 G HA2 -0.264 3.697 3.960 0.000 0.000 0.218 132 G HA3 -0.264 3.697 3.960 0.000 0.000 0.218 132 G C 1.532 176.356 174.900 -0.126 0.000 1.154 132 G CA 0.559 45.629 45.100 -0.051 0.000 0.767 132 G HN 0.380 nan 8.290 nan 0.000 0.552 133 R N 0.420 120.883 120.500 -0.062 0.000 2.293 133 R HA -0.034 4.306 4.340 0.000 0.000 0.219 133 R C 2.237 178.526 176.300 -0.019 0.000 1.091 133 R CA 0.456 56.523 56.100 -0.055 0.000 1.004 133 R CB -0.122 30.160 30.300 -0.031 0.000 0.865 133 R HN 0.162 nan 8.270 nan 0.000 0.469 134 R N 0.439 120.964 120.500 0.041 0.000 2.153 134 R HA -0.021 4.319 4.340 0.000 0.000 0.218 134 R C 0.441 176.822 176.300 0.134 0.000 1.072 134 R CA 0.803 56.955 56.100 0.087 0.000 0.990 134 R CB -0.215 30.149 30.300 0.106 0.000 0.889 134 R HN 0.453 nan 8.270 nan 0.000 0.452 135 H N -1.198 117.868 119.070 -0.007 0.000 2.727 135 H HA 0.500 5.056 4.556 0.000 0.000 0.330 135 H C 0.233 175.562 175.328 0.002 0.000 0.986 135 H CA -0.381 55.666 56.048 -0.000 0.000 1.251 135 H CB 0.936 30.700 29.762 0.003 0.000 1.493 135 H HN 0.260 nan 8.280 nan 0.000 0.515 136 G N 3.309 112.082 108.800 -0.044 0.000 2.916 136 G HA2 -0.261 3.699 3.960 0.000 0.000 0.533 136 G HA3 -0.261 3.699 3.960 0.000 0.000 0.533 136 G C -0.952 173.870 174.900 -0.130 0.000 1.516 136 G CA -0.265 44.783 45.100 -0.087 0.000 0.944 136 G HN 0.885 nan 8.290 nan 0.000 0.555 137 N N -0.690 117.957 118.700 -0.088 0.000 2.653 137 N HA 0.719 5.459 4.740 0.000 0.000 0.294 137 N C 0.492 175.958 175.510 -0.074 0.000 1.305 137 N CA -0.211 52.791 53.050 -0.079 0.000 0.827 137 N CB 1.411 39.871 38.487 -0.046 0.000 1.415 137 N HN 1.204 nan 8.380 nan 0.000 0.546 138 L N -0.106 121.082 121.223 -0.059 0.000 3.243 138 L HA -0.160 4.180 4.340 0.000 0.000 0.628 138 L C -0.631 176.204 176.870 -0.058 0.000 1.323 138 L CA -0.322 54.491 54.840 -0.046 0.000 1.069 138 L CB -1.605 40.434 42.059 -0.034 0.000 1.771 138 L HN 0.233 nan 8.230 nan 0.000 0.864 139 V N 0.776 120.650 119.914 -0.067 0.000 2.788 139 V HA 0.389 4.509 4.120 0.000 0.000 0.307 139 V C 1.092 177.164 176.094 -0.037 0.000 1.069 139 V CA 0.912 63.168 62.300 -0.072 0.000 1.173 139 V CB 1.490 33.272 31.823 -0.069 0.000 0.925 139 V HN 0.606 nan 8.190 nan 0.000 0.492 140 A N 5.009 127.815 122.820 -0.023 0.000 2.375 140 A HA 0.703 5.023 4.320 0.000 0.000 0.291 140 A C -0.894 176.709 177.584 0.032 0.000 1.160 140 A CA -0.475 51.568 52.037 0.009 0.000 0.747 140 A CB 1.303 20.316 19.000 0.022 0.000 1.170 140 A HN 0.606 nan 8.150 nan 0.000 0.458 141 V N 3.343 123.281 119.914 0.040 0.000 2.439 141 V HA 0.446 4.566 4.120 0.000 0.000 0.282 141 V C -0.371 175.792 176.094 0.114 0.000 1.039 141 V CA -0.335 62.010 62.300 0.075 0.000 0.913 141 V CB 0.944 32.804 31.823 0.063 0.000 0.983 141 V HN 0.711 nan 8.190 nan 0.000 0.460 142 L N 5.589 126.904 121.223 0.153 0.000 2.317 142 L HA 0.550 4.890 4.340 0.000 0.000 0.281 142 L C -0.484 176.452 176.870 0.111 0.000 1.024 142 L CA -0.387 54.525 54.840 0.119 0.000 0.810 142 L CB 1.384 43.508 42.059 0.108 0.000 1.240 142 L HN 0.367 nan 8.230 nan 0.000 0.427 143 L N 3.632 124.877 121.223 0.036 0.000 2.264 143 L HA 0.475 4.815 4.340 0.000 0.000 0.289 143 L C -0.295 176.506 176.870 -0.115 0.000 1.044 143 L CA -0.055 54.737 54.840 -0.080 0.000 0.807 143 L CB 1.401 43.407 42.059 -0.088 0.000 1.192 143 L HN 0.238 nan 8.230 nan 0.000 0.425 144 V N 2.460 122.275 119.914 -0.166 0.000 2.370 144 V HA 0.241 4.361 4.120 0.000 0.000 0.279 144 V C 0.012 175.995 176.094 -0.186 0.000 1.029 144 V CA -0.828 61.376 62.300 -0.160 0.000 0.870 144 V CB 1.541 33.274 31.823 -0.150 0.000 0.984 144 V HN 0.645 nan 8.190 nan 0.000 0.451 145 D N 4.165 124.470 120.400 -0.159 0.000 2.352 145 D HA 0.129 4.770 4.640 0.000 0.000 0.245 145 D C 0.978 177.186 176.300 -0.154 0.000 1.224 145 D CA 0.054 53.964 54.000 -0.150 0.000 0.879 145 D CB 1.846 42.574 40.800 -0.121 0.000 1.057 145 D HN 0.265 nan 8.370 nan 0.000 0.491 146 V N 4.552 124.368 119.914 -0.164 0.000 2.295 146 V HA -0.241 3.879 4.120 0.000 0.000 0.246 146 V C 2.272 178.291 176.094 -0.125 0.000 1.049 146 V CA 1.473 63.678 62.300 -0.158 0.000 1.024 146 V CB -0.423 31.291 31.823 -0.182 0.000 0.648 146 V HN 0.499 nan 8.190 nan 0.000 0.447 147 E N -0.405 119.730 120.200 -0.108 0.000 2.070 147 E HA -0.263 4.087 4.350 0.000 0.000 0.197 147 E C 2.270 178.821 176.600 -0.083 0.000 1.004 147 E CA 1.714 58.063 56.400 -0.084 0.000 0.805 147 E CB -1.170 28.487 29.700 -0.072 0.000 0.744 147 E HN 0.666 nan 8.360 nan 0.000 0.451 148 c N 0.123 118.667 118.600 -0.094 0.000 2.391 148 c HA -0.174 4.396 4.570 0.000 0.000 0.276 148 c C 2.581 176.605 174.090 -0.110 0.000 1.217 148 c CA 0.984 57.255 56.329 -0.097 0.000 1.766 148 c CB -1.215 41.228 42.510 -0.110 0.000 2.046 148 c HN 0.420 nan 8.230 nan 0.000 0.475 149 L N 0.192 121.336 121.223 -0.130 0.000 1.994 149 L HA -0.132 4.208 4.340 0.000 0.000 0.208 149 L C 3.038 179.854 176.870 -0.090 0.000 1.071 149 L CA 2.039 56.795 54.840 -0.140 0.000 0.745 149 L CB -0.704 41.264 42.059 -0.151 0.000 0.892 149 L HN 0.295 nan 8.230 nan 0.000 0.431 150 R N -0.335 120.121 120.500 -0.074 0.000 2.105 150 R HA -0.159 4.181 4.340 0.000 0.000 0.239 150 R C 2.406 178.685 176.300 -0.034 0.000 1.135 150 R CA 1.378 57.450 56.100 -0.047 0.000 0.967 150 R CB -0.272 30.001 30.300 -0.045 0.000 0.861 150 R HN 0.338 nan 8.270 nan 0.000 0.442 151 R N -0.187 120.288 120.500 -0.041 0.000 2.115 151 R HA 0.031 4.371 4.340 0.000 0.000 0.226 151 R C 1.940 178.228 176.300 -0.020 0.000 1.100 151 R CA 0.556 56.639 56.100 -0.029 0.000 0.980 151 R CB -0.072 30.207 30.300 -0.034 0.000 0.875 151 R HN 0.037 nan 8.270 nan 0.000 0.445 152 R N 0.169 120.650 120.500 -0.031 0.000 2.357 152 R HA -0.028 4.312 4.340 0.000 0.000 0.202 152 R C 1.071 177.384 176.300 0.021 0.000 1.047 152 R CA 0.898 56.992 56.100 -0.009 0.000 1.034 152 R CB -0.094 30.176 30.300 -0.050 0.000 0.875 152 R HN 0.564 nan 8.270 nan 0.000 0.473 153 G N 0.523 109.327 108.800 0.007 0.000 2.205 153 G HA2 -0.281 3.680 3.960 0.000 0.000 0.261 153 G HA3 -0.281 3.680 3.960 0.000 0.000 0.261 153 G C 0.209 175.125 174.900 0.026 0.000 0.980 153 G CA 0.066 45.178 45.100 0.019 0.000 0.632 153 G HN 0.294 nan 8.290 nan 0.000 0.533 154 L N 1.958 123.194 121.223 0.022 0.000 2.477 154 L HA 0.282 4.622 4.340 0.000 0.000 0.272 154 L C 1.263 178.136 176.870 0.004 0.000 1.157 154 L CA -0.191 54.667 54.840 0.030 0.000 0.889 154 L CB 0.546 42.607 42.059 0.003 0.000 1.158 154 L HN 0.371 nan 8.230 nan 0.000 0.473 155 K N 2.877 123.287 120.400 0.018 0.000 2.270 155 K HA 0.473 4.793 4.320 0.000 0.000 0.276 155 K C -0.867 175.736 176.600 0.006 0.000 1.023 155 K CA -0.765 55.528 56.287 0.010 0.000 0.955 155 K CB 1.305 33.816 32.500 0.018 0.000 0.975 155 K HN 0.232 nan 8.250 nan 0.000 0.471 156 V N 3.138 123.056 119.914 0.007 0.000 2.326 156 V HA 0.167 4.287 4.120 0.000 0.000 0.281 156 V C -0.503 175.634 176.094 0.073 0.000 1.015 156 V CA -0.754 61.559 62.300 0.021 0.000 0.823 156 V CB 0.808 32.622 31.823 -0.016 0.000 1.009 156 V HN 0.801 nan 8.190 nan 0.000 0.436 157 E N 4.084 124.328 120.200 0.074 0.000 2.202 157 E HA 0.585 4.935 4.350 0.000 0.000 0.272 157 E C -0.396 176.245 176.600 0.069 0.000 0.951 157 E CA -0.831 55.611 56.400 0.070 0.000 0.813 157 E CB 2.627 32.342 29.700 0.024 0.000 1.151 157 E HN 0.515 nan 8.360 nan 0.000 0.398 161 K N 0.276 120.630 120.400 -0.077 0.000 2.144 161 K HA -0.196 4.124 4.320 0.000 0.000 0.209 161 K C 1.576 178.151 176.600 -0.042 0.000 1.047 161 K CA 2.548 58.807 56.287 -0.048 0.000 0.927 161 K CB -0.604 31.902 32.500 0.011 0.000 0.716 161 K HN 0.845 nan 8.250 nan 0.000 0.454 162 T N -3.623 110.905 114.554 -0.043 0.000 3.004 162 T HA 0.237 4.588 4.350 0.000 0.000 0.266 162 T C 0.109 174.831 174.700 0.038 0.000 0.986 162 T CA -0.599 61.539 62.100 0.063 0.000 0.902 162 T CB 0.702 69.615 68.868 0.076 0.000 1.118 162 T HN -0.123 nan 8.240 nan 0.000 0.522 163 V N 2.495 122.276 119.914 -0.222 0.000 2.398 163 V HA 0.605 4.725 4.120 0.000 0.000 0.286 163 V C -1.170 174.667 176.094 -0.428 0.000 1.026 163 V CA -0.919 61.206 62.300 -0.291 0.000 0.868 163 V CB 0.553 31.963 31.823 -0.689 0.000 0.982 163 V HN 0.384 nan 8.190 nan 0.000 0.443 164 Y N 1.812 122.027 120.300 -0.142 0.000 2.602 164 Y HA 0.798 5.348 4.550 0.000 0.000 0.342 164 Y C 0.531 176.323 175.900 -0.180 0.000 1.029 164 Y CA -0.980 57.047 58.100 -0.121 0.000 1.080 164 Y CB 2.342 40.754 38.460 -0.079 0.000 1.284 164 Y HN 0.679 nan 8.280 nan 0.000 0.485 165 T N -0.970 113.568 114.554 -0.027 0.000 2.896 165 T HA 0.855 5.206 4.350 0.000 0.000 0.297 165 T C -1.079 173.579 174.700 -0.070 0.000 1.108 165 T CA -0.803 61.197 62.100 -0.167 0.000 1.004 165 T CB 1.378 70.046 68.868 -0.334 0.000 1.159 165 T HN 1.047 nan 8.240 nan 0.000 0.499 166 V N -1.349 118.520 119.914 -0.074 0.000 3.178 166 V HA 0.516 4.636 4.120 0.000 0.000 0.302 166 V C -0.071 176.038 176.094 0.026 0.000 1.262 166 V CA -1.006 61.282 62.300 -0.021 0.000 1.030 166 V CB 1.726 33.523 31.823 -0.042 0.000 1.074 166 V HN 0.762 nan 8.190 nan 0.000 0.438 167 D N 1.146 121.602 120.400 0.094 0.000 2.104 167 D HA -0.002 4.638 4.640 0.000 0.000 0.194 167 D C 0.459 176.923 176.300 0.273 0.000 0.994 167 D CA 3.073 57.169 54.000 0.160 0.000 0.830 167 D CB 0.085 41.000 40.800 0.191 0.000 0.959 167 D HN 0.852 nan 8.370 nan 0.000 0.452 168 W N -1.058 120.217 121.300 -0.042 0.000 3.059 168 W HA 0.501 5.161 4.660 0.000 0.000 0.329 168 W C -2.168 174.314 176.519 -0.062 0.000 1.246 168 W CA -1.032 56.283 57.345 -0.051 0.000 1.190 168 W CB 0.413 29.852 29.460 -0.035 0.000 1.423 168 W HN -0.409 nan 8.180 nan 0.000 0.571 169 V N 2.952 122.640 119.914 -0.375 0.000 2.334 169 V HA 0.315 4.435 4.120 0.000 0.000 0.281 169 V C -2.023 173.535 176.094 -0.893 0.000 1.016 169 V CA -1.860 60.085 62.300 -0.592 0.000 0.832 169 V CB 1.371 32.995 31.823 -0.331 0.000 0.999 169 V HN 0.188 nan 8.190 nan 0.000 0.439 170 P HA 0.192 nan 4.420 nan 0.000 0.271 170 P C -2.042 174.986 177.300 -0.454 0.000 1.216 170 P CA -1.249 61.165 63.100 -1.144 0.000 0.776 170 P CB 0.428 31.624 31.700 -0.841 0.000 0.881 171 P HA -0.222 nan 4.420 nan 0.000 0.217 171 P C 0.706 177.944 177.300 -0.103 0.000 1.151 171 P CA 1.621 64.662 63.100 -0.098 0.000 0.849 171 P CB -0.109 31.585 31.700 -0.010 0.000 0.787 172 E N -1.982 118.151 120.200 -0.112 0.000 2.478 172 E HA -0.060 4.290 4.350 0.000 0.000 0.198 172 E C 1.186 177.716 176.600 -0.116 0.000 1.046 172 E CA 0.561 56.907 56.400 -0.091 0.000 0.870 172 E CB -1.039 28.619 29.700 -0.069 0.000 0.818 172 E HN 0.276 nan 8.360 nan 0.000 0.527 173 c N 0.510 119.009 118.600 -0.168 0.000 2.906 173 c HA 0.317 4.887 4.570 0.000 0.000 0.274 173 c C 0.625 174.628 174.090 -0.146 0.000 1.257 173 c CA -0.632 55.596 56.329 -0.169 0.000 1.695 173 c CB -0.778 41.595 42.510 -0.229 0.000 1.958 173 c HN 0.278 nan 8.230 nan 0.000 0.619 174 I N 1.391 121.888 120.570 -0.122 0.000 2.322 174 I HA 0.202 4.372 4.170 0.000 0.000 0.292 174 I C 1.197 177.273 176.117 -0.069 0.000 1.060 174 I CA -0.012 61.234 61.300 -0.090 0.000 1.309 174 I CB 1.073 39.033 38.000 -0.067 0.000 1.415 174 I HN 0.205 nan 8.210 nan 0.000 0.492 175 A N 5.315 128.093 122.820 -0.071 0.000 2.147 175 A HA 0.165 4.485 4.320 0.000 0.000 0.211 175 A C 0.627 178.189 177.584 -0.036 0.000 1.160 175 A CA 0.547 52.549 52.037 -0.058 0.000 0.781 175 A CB 0.152 19.108 19.000 -0.074 0.000 0.842 175 A HN 0.768 nan 8.150 nan 0.000 0.475 176 E N -1.390 118.795 120.200 -0.025 0.000 2.400 176 E HA 0.471 4.821 4.350 0.000 0.000 0.285 176 E C -2.103 174.508 176.600 0.018 0.000 1.005 176 E CA -0.478 55.921 56.400 -0.002 0.000 0.816 176 E CB 1.885 31.588 29.700 0.004 0.000 1.220 176 E HN -0.051 nan 8.360 nan 0.000 0.426 177 V N 4.202 124.130 119.914 0.023 0.000 2.444 177 V HA 0.571 4.692 4.120 0.000 0.000 0.294 177 V C -0.452 175.662 176.094 0.033 0.000 1.022 177 V CA -0.682 61.639 62.300 0.034 0.000 0.850 177 V CB 1.655 33.494 31.823 0.027 0.000 0.992 177 V HN 0.586 nan 8.190 nan 0.000 0.426 178 R N 3.961 124.485 120.500 0.041 0.000 2.388 178 R HA 0.522 4.862 4.340 0.000 0.000 0.314 178 R C -0.546 175.767 176.300 0.021 0.000 0.959 178 R CA -0.790 55.329 56.100 0.030 0.000 0.851 178 R CB 2.179 32.501 30.300 0.037 0.000 1.168 178 R HN 0.583 nan 8.270 nan 0.000 0.472 179 R N 1.819 122.327 120.500 0.013 0.000 2.267 179 R HA -0.007 4.333 4.340 0.000 0.000 0.319 179 R C 1.284 177.584 176.300 -0.000 0.000 1.067 179 R CA -0.051 56.053 56.100 0.006 0.000 0.936 179 R CB 0.771 31.074 30.300 0.006 0.000 1.006 179 R HN 0.688 nan 8.270 nan 0.000 0.452 180 E N 1.395 121.591 120.200 -0.007 0.000 2.333 180 E HA -0.183 4.167 4.350 0.000 0.000 0.198 180 E C 0.817 177.411 176.600 -0.011 0.000 1.007 180 E CA 1.500 57.892 56.400 -0.012 0.000 0.845 180 E CB 0.146 29.833 29.700 -0.020 0.000 0.766 180 E HN 0.539 nan 8.360 nan 0.000 0.507 181 S N -0.279 115.415 115.700 -0.009 0.000 2.522 181 S HA 0.049 4.520 4.470 0.000 0.000 0.227 181 S C 0.740 175.338 174.600 -0.004 0.000 0.986 181 S CA -0.135 58.060 58.200 -0.007 0.000 0.929 181 S CB -0.064 63.132 63.200 -0.007 0.000 0.769 181 S HN 0.050 nan 8.310 nan 0.000 0.529 182 L N 0.000 121.221 121.223 -0.003 0.000 2.949 182 L HA 0.000 4.340 4.340 0.000 0.000 0.249 182 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 182 L CB 0.000 42.060 42.059 0.002 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502